2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole

C145H111Cl5FN21O5 — CID 162162655

IUPAC2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole
SMILESCc1ccc2c(c1)N=C(C(Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C(C(Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3C#N)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@@H](Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3C#N)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@H](Cc1ccccc1)c1ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@H](Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3C#N)c[n+]1[O-])C2
InChIInChI=1S/C29H22ClFN6O.C29H23ClN6O.3C29H22ClN3O/c1-18-7-8-20-15-25(33-24(20)13-18)22(14-19-5-3-2-4-6-19)26-11-9-21(16-37(26)38)28-27(36-17-32-34-35-36)12-10-23(30)29(28)31;1-19-7-8-21-15-27(32-26(21)13-19)25(14-20-5-3-2-4-6-20)29-11-9-22(17-36(29)37)24-16-23(30)10-12-28(24)35-18-31-33-34-35;3*1-19-7-8-21-15-28(32-27(21)13-19)26(14-20-5-3-2-4-6-20)29-12-10-23(18-33(29)34)25-16-24(30)11-9-22(25)17-31/h2-13,16-17,22H,14-15H2,1H3;2-13,16-18,25H,14-15H2,1H3;3*2-13,16,18,26H,14-15H2,1H3/t22-;;2*26-;/m0.10./s1
InChIKeyZMRRMZVBHCIPDE-ZGUFNAROSA-N
MW2423.89 g/mol
LogP30.73
Rot. Bonds27

About 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole

2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole (PubChem CID 162162655) has the molecular formula C145H111Cl5FN21O5 and a molecular weight of 2423.89 g/mol. Its IUPAC name is 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole.

Molecular Properties

Compound Name2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole
PubChem CID162162655
Molecular FormulaC145H111Cl5FN21O5
Molecular Weight2423.89 g/mol
Exact Mass2419.75
IUPAC Name2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole
SMILESCc1ccc2c(c1)N=C(C(Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C(C(Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3C#N)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@@H](Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3C#N)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@H](Cc1ccccc1)c1ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@H](Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3C#N)c[n+]1[O-])C2
InChIInChI=1S/C29H22ClFN6O.C29H23ClN6O.3C29H22ClN3O/c1-18-7-8-20-15-25(33-24(20)13-18)22(14-19-5-3-2-4-6-19)26-11-9-21(16-37(26)38)28-27(36-17-32-34-35-36)12-10-23(30)29(28)31;1-19-7-8-21-15-27(32-26(21)13-19)25(14-20-5-3-2-4-6-20)29-11-9-22(17-36(29)37)24-16-23(30)10-12-28(24)35-18-31-33-34-35;3*1-19-7-8-21-15-28(32-27(21)13-19)26(14-20-5-3-2-4-6-20)29-12-10-23(18-33(29)34)25-16-24(30)11-9-22(25)17-31/h2-13,16-17,22H,14-15H2,1H3;2-13,16-18,25H,14-15H2,1H3;3*2-13,16,18,26H,14-15H2,1H3/t22-;;2*26-;/m0.10./s1
InChIKeyZMRRMZVBHCIPDE-ZGUFNAROSA-N
XLogP30.73
TPSA355.07 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002423.89
LogP ≤ 530.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole?
The IUPAC name of 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole (CID 162162655) is 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole.
What is the SMILES notation for 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole?
The canonical SMILES for 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole is Cc1ccc2c(c1)N=C(C(Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C(C(Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3C#N)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@@H](Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3C#N)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@H](Cc1ccccc1)c1ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]1[O-])C2.Cc1ccc2c(c1)N=C([C@H](Cc1ccccc1)c1ccc(-c3cc(Cl)ccc3C#N)c[n+]1[O-])C2.
What is the InChIKey of 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole?
The InChIKey is ZMRRMZVBHCIPDE-ZGUFNAROSA-N. The full InChI is InChI=1S/C29H22ClFN6O.C29H23ClN6O.3C29H22ClN3O/c1-18-7-8-20-15-25(33-24(20)13-18)22(14-19-5-3-2-4-6-19)26-11-9-21(16-37(26)38)28-27(36-17-32-34-35-36)12-10-23(30)29(28)31;1-19-7-8-21-15-27(32-26(21)13-19)25(14-20-5-3-2-4-6-20)29-11-9-22(17-36(29)37)24-16-23(30)10-12-28(24)35-18-31-33-34-35;3*1-19-7-8-21-15-28(32-27(21)13-19)26(14-20-5-3-2-4-6-20)29-12-10-23(18-33(29)34)25-16-24(30)11-9-22(25)17-31/h2-13,16-17,22H,14-15H2,1H3;2-13,16-18,25H,14-15H2,1H3;3*2-13,16,18,26H,14-15H2,1H3/t22-;;2*26-;/m0.10./s1.
What are the key properties of 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole?
2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole has a molecular weight of 2423.89 g/mol, XLogP of 30.73, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole;4-chloro-2-[6-[(1S)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[(1R)-1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;4-chloro-2-[6-[1-(6-methyl-3H-indol-2-yl)-2-phenylethyl]-1-oxidopyridin-1-ium-3-yl]benzonitrile;2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole is sourced from PubChem (CID 162162655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).